MMsINC Database Search


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MMsINC code: MMs00491775

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1C)c1cc(ccc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C22H20N2O2/c1-15-8-3-5-12-19(15)23-21(25)17-10-7-11-18(14-17)22(26)24-20-13-6-4-9-16(20)2/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.071 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.6458	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.0133179	Sterimol/B1: 2.30507	Sterimol/B2: 3.06795	Sterimol/B3: 3.54797
Sterimol/B4: 6.7594	Sterimol/L: 19.3783

Surface and Volume Properties
Accessible surface: 622.44	Positive charged surface: 340.734	Negative charged surface: 281.706	Volume: 343
Hydrophobic surface: 562.258	Hydrophilic surface: 60.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.